[2-(furan-2-yl)-2-oxoethyl] thiocyanate

C7H5NO2S — CID 15365234

IUPAC[2-(furan-2-yl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)c1ccco1
InChIInChI=1S/C7H5NO2S/c8-5-11-4-6(9)7-2-1-3-10-7/h1-3H,4H2
InChIKeyFMDGNCTUJUYADU-UHFFFAOYSA-N
MW167.19 g/mol
LogP1.68
Rot. Bonds3

About [2-(furan-2-yl)-2-oxoethyl] thiocyanate

[2-(furan-2-yl)-2-oxoethyl] thiocyanate (PubChem CID 15365234) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is [2-(furan-2-yl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(furan-2-yl)-2-oxoethyl] thiocyanate
PubChem CID15365234
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Name[2-(furan-2-yl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)c1ccco1
InChIInChI=1S/C7H5NO2S/c8-5-11-4-6(9)7-2-1-3-10-7/h1-3H,4H2
InChIKeyFMDGNCTUJUYADU-UHFFFAOYSA-N
XLogP1.68
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-2-oxoethyl] thiocyanate?
The IUPAC name of [2-(furan-2-yl)-2-oxoethyl] thiocyanate (CID 15365234) is [2-(furan-2-yl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-(furan-2-yl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-(furan-2-yl)-2-oxoethyl] thiocyanate is N#CSCC(=O)c1ccco1.
What is the InChIKey of [2-(furan-2-yl)-2-oxoethyl] thiocyanate?
The InChIKey is FMDGNCTUJUYADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c8-5-11-4-6(9)7-2-1-3-10-7/h1-3H,4H2.
What are the key properties of [2-(furan-2-yl)-2-oxoethyl] thiocyanate?
[2-(furan-2-yl)-2-oxoethyl] thiocyanate has a molecular weight of 167.19 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 15365234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).